Difference between revisions of "PChem322 f20 w6"
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==Thurs, Mar 4, 2021== | ==Thurs, Mar 4, 2021== | ||
| − | + | ===LED Demonstration (Steve Distin guest lecturer)=== | |
| − | + | :* Forward voltage/emission wavelength (color) | |
| − | + | ===WebMO/Gaussian Project=== | |
| − | + | :* H<sub>2</sub> Molecular Orbitals | |
| − | + | ::- HF/6-31G(d), geo opt followed by second calc of Molecular Orbitals | |
| − | + | :* N<sub>2</sub> Molecular Orbitals; [https://youtu.be/5OnGlmQDIlE video] | |
| − | + | ::- B3LYP/cc-pVDZ geo opt, then Molecular Orbitals | |
| − | + | ::[[File:N2_molecular_orbitals.gif|300px]] | |
| + | |||
| + | :* Ethane | ||
| + | ::- HF/6-31G(d) opt geo | ||
| + | ::- Molecular Orbitals/Electrostatic potential map | ||
| + | [[File:Screen Shot 2021-03-04 at 5.34.15 PM.png|300px]] | ||
| + | ::- then Coordinate Scan | ||
| + | [[File:Screen Shot 2021-03-04 at 5.31.33 PM.png|300px]] | ||
==Friday, Mar 5, 2021== | ==Friday, Mar 5, 2021== | ||
Revision as of 23:34, 4 March 2021
Mon, Mar 1, 2021
Return Exams
Sec 5.1, 5.2, 5.3 cont.
- - Discussed box with non-infinite walls; consequences resulting --> new wavefunction, new energies (Fig 5.1/5.3/5.5).
- - Eq 5.5 (box length), Figure 5.4, Table 5.1, and Eq. 5.6 were discussed previously and included on Exam 1 material.
Sec 5.4
- - Informally discussed Fig 5.5 of overlapping "boxes" or in this case "wells."
- - This Sec will be discussed more in lab demo using LEDs.
Weds, Mar 3, 2021
- - Sec 5.1 topic...penetration depth (Fig 5.2)
Sec 5.5
Skim
Sec 5.6/5.7
Tunneling
- - Fig 5.13
- - Video: Principles of the STM (1:31 min)
- (Note: Tunneling phenomenon; must have conductive surface.)
- Constant height mode
- Constant current mode
- - AFM Principle- Basic Training
- (Note: not a tunneling phenomenon, but discussed here because it generates similar STM data.)
- Contact AFM
- - destructive
- - tip wear
- Non-contact AFM/Tapping mode
- - not destructive
- - tip wear minimized
Sec 5.8/5.9
- - Tunneling in chemical reactions
- - Quantum Well and Quantum Dots
Thurs, Mar 4, 2021
LED Demonstration (Steve Distin guest lecturer)
- Forward voltage/emission wavelength (color)
WebMO/Gaussian Project
- H2 Molecular Orbitals
- - HF/6-31G(d), geo opt followed by second calc of Molecular Orbitals
- N2 Molecular Orbitals; video
- - B3LYP/cc-pVDZ geo opt, then Molecular Orbitals
- Ethane
- - HF/6-31G(d) opt geo
- - Molecular Orbitals/Electrostatic potential map
- - then Coordinate Scan
